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	hartrees
Energy at 0K	-116.706014
Energy at 298.15K
HF Energy	-116.706014
Nuclear repulsion energy	58.815205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3466	3346	58.98	28.13	0.29	0.45
2	A₁	3026	2921	19.20	248.19	0.02	0.04
3	A₁	2211	2134	9.89	178.23	0.13	0.23
4	A₁	1415	1366	0.25	13.21	0.41	0.58
5	A₁	940	907	0.44	5.40	0.02	0.04
6	E	3087	2980	7.62	78.95	0.75	0.86
6	E	3087	2980	7.62	79.12	0.75	0.86
7	E	1487	1435	7.96	6.40	0.75	0.86
7	E	1487	1435	7.96	6.44	0.75	0.86
8	E	1056	1019	0.03	0.22	0.75	0.86
8	E	1056	1019	0.03	0.23	0.75	0.86
9	E	661	638	49.13	2.97	0.75	0.86
9	E	661	638	49.13	2.92	0.75	0.86
10	E	340	328	8.97	3.38	0.75	0.86
10	E	340	328	8.97	3.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.238
C2	0.000	0.000	0.218
C3	0.000	0.000	1.420
H4	0.000	0.000	2.483
H5	0.000	1.021	-1.626
H6	0.885	-0.511	-1.626
H7	-0.885	-0.511	-1.626

	C1	C2	C3	H4	H5	H6	H7
C1		1.4560	2.6583	3.7209	1.0924	1.0924	1.0924
C2	1.4560		1.2023	2.2650	2.1076	2.1076	2.1076
C3	2.6583	1.2023		1.0627	3.2125	3.2125	3.2125
H4	3.7209	2.2650	1.0627		4.2336	4.2336	4.2336
H5	1.0924	2.1076	3.2125	4.2336		1.7690	1.7690
H6	1.0924	2.1076	3.2125	4.2336	1.7690		1.7690
H7	1.0924	2.1076	3.2125	4.2336	1.7690	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.780
C2	C1	H6	110.780	C2	C1	H7	110.780
C2	C3	H4	180.000	H5	C1	H6	108.131
H5	C1	H7	108.131	H6	C1	H7	108.131

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.301
2	C	0.660
3	C	-0.977
4	H	0.196
5	H	0.141
6	H	0.141
7	H	0.141

	x	y	z	Total
	0.000	0.000	-0.829	0.829
CHELPG
AIM
ESP

<r²>	49.919
(<r²>)^1/2	7.065

All results from a given calculation for CH3CCH (propyne)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)